Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB021731 (1(10),4-Cadinadiene)
10223 -OEChem-09042103023D 39 40 0 1 0 0 0 0 0999 V2000 -1.3612 -0.2038 0.3635 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0350 -0.3346 -0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9938 1.1651 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 0.9308 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -1.3010 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 2.2884 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 2.1108 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 0.6923 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -1.5605 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -0.3605 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 -1.5777 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -1.1773 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -1.2263 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 3.3612 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -2.8067 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -0.2765 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.4692 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 1.3017 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 1.3140 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -2.2874 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 2.3664 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 3.2341 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 0.3388 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.5943 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -2.4853 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 0.0722 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 -0.6554 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -0.3474 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -2.0872 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -1.0641 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -0.2941 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -2.0213 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 -1.4083 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 3.8092 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 4.0930 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 3.1923 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -2.6014 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -3.1269 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -3.6441 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10223 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 10 0.14 11 -0.28 14 0.14 15 0.14 2 0.28 25 0.15 4 -0.28 6 0.14 7 -0.28 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 5 12 13 hydrophobe 6 1 2 3 4 6 7 rings 6 2 4 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000027EF00000001 > <PUBCHEM_MMFF94_ENERGY> 23.8711 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18194687192040849848 11321824 6 18200586991321286871 11578080 2 17488155237091563817 12382932 28 18196655098969525040 12553582 1 18412545418138084623 13140716 1 17978230791941198490 13538477 17 18046919177588186702 14817 1 10217484222310072687 15001771 113 18262524663151987662 15042514 8 17905331723737048635 15076042 46 17835242246959704696 15375462 189 18339090370875517083 15490181 8 16972520820365817749 16945 1 18338232798723242887 17804303 29 17765151666587204346 193761 8 18411703183836465361 20510252 161 17334768687480850088 20559304 39 18409454712490078442 20645477 70 18127976523740231375 20871998 184 18056196865061342519 21501502 16 18336834078193496789 21524375 3 17407957051512436516 21650355 55 18120642536000285026 21731228 192 17045140793163310360 22112679 90 18270410381794347874 22445834 79 18339934795831925331 2255824 54 18123756610390709885 2334 1 18410295774508316446 23388829 49 18342450482435760468 23419403 2 17105310751234362908 23552423 10 18267306606698757229 23598291 2 17843691195187387703 23598294 1 18268438927407575714 257057 1 18338221674784326518 2748010 2 18341047406861910916 34934 24 18339360768846780033 53812654 25 18197496225380740677 54173680 148 17977105660849481762 58807428 26 17908694382482242736 6338986 31 18269536317411262775 7364860 26 18268994356836201904 81228 2 17978222760204551274 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.73 3.37 0.96 1.53 1.76 0.18 -3.24 -0.28 -1.66 -0.71 0.39 -0.23 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.555 > <PUBCHEM_SHAPE_VOLUME> 177.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB021731 (1(10),4-Cadinadiene)
